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CAS 871706-74-0 Bacopaside N1 molecular structure lightbox
CAS RN: 871706-74-0

Bacopaside N1

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  • Product code: starshine_CAS871706-74-0
  • Purity/Analytical Methods: >99.0%
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871706-74-0 / (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 871706-74-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
871706-74-0
Multi CAS
Yes
Molecular Formula
C42H68O14
Molecular Weight
797.000000
Exact Mass
796.460907
InChI
InChI=1S/C42H68O14/c1-20(2)14-21-15-40(7,50)34-22-8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-39(26,6)41(22)18-42(34,56-21)51-19-41)54-36-32(49)33(29(46)24(17-44)53-36)55-35-31(48)30(47)28(45)23(16-43)52-35/h14,21-36,43-50H,8-13,15-19H2,1-7H3/t21-,22+,23+,24+,25-,26+,27-,28+,29+,30-,31+,32+,33-,34-,35-,36-,38-,39+,40-,41-,42-/m0/s1
InChIKey
SVQXVHMYGCMXPS-MKDZWUQGSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Fraction Csp3
0.95
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
8
Molar refractivity
198.21
TPSA
217.22

LogP / Solubility

WLOGP
1.5
MLOGP
1.39
XLogP3
3.1
Consensus LogP
2
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.51

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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